4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzene-1-sulfonyl chloride

• ChemBase ID: 269928
• Molecular Formular: C13H18ClNO4S2
• Molecular Mass: 351.86932
• Monoisotopic Mass: 351.03657774
• SMILES: S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(S(=O)(=O)Cl)cc1
• Canonical SMILES: CC1CC(C)CN(C1)S(=O)(=O)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C13H18ClNO4S2/c1-10-7-11(2)9-15(8-10)21(18,19)13-5-3-12(4-6-13)20(14,16)17/h3-6,10-11H,7-9H2,1-2H3
• InChIKey: NPLZZEGSEGSKMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(3,5-dimethylpiperidin-1-ylsulfonyl)benzenesulfonyl chloride
• Synonyms: 4-(3,5-dimethylpiperidine-1-sulfonyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD17167174
• PubChem SID: 164325838
• PubChem CID: 50987777

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5532436
• LogD (pH = 7.4): 2.5532436
• Log P: 2.5532436
• Molar Refractivity: 83.2887 cm^3
• Polarizability: 33.888294 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.596

Product Information

• Purity: 95%